(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile

C20H20N2O3 — CID 98367886

IUPAC(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
SMILESCOc1c2c(cc3c1[C@H]([C@H](C#N)c1ccccc1)N(C)CC3)OCO2
InChIInChI=1S/C20H20N2O3/c1-22-9-8-14-10-16-19(25-12-24-16)20(23-2)17(14)18(22)15(11-21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9,12H2,1-2H3/t15-,18+/m1/s1
InChIKeyZFNRSRSOZRYKBW-QAPCUYQASA-N
MW336.39 g/mol
LogP3.26
Rot. Bonds3

About (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile

(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile (PubChem CID 98367886) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
PubChem CID98367886
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile
SMILESCOc1c2c(cc3c1[C@H]([C@H](C#N)c1ccccc1)N(C)CC3)OCO2
InChIInChI=1S/C20H20N2O3/c1-22-9-8-14-10-16-19(25-12-24-16)20(23-2)17(14)18(22)15(11-21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9,12H2,1-2H3/t15-,18+/m1/s1
InChIKeyZFNRSRSOZRYKBW-QAPCUYQASA-N
XLogP3.26
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethanol
CID 25425942
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
CID 6453268
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
CID 3083944
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573740
5-[2-(2-chlorophenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 132549318
(NE)-N-[2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-phenylethylidene]hydroxylamine
CID 99086485
2-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)indol-3-yl]acetonitrile
CID 42648763
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile?
The IUPAC name of (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile (CID 98367886) is (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile is COc1c2c(cc3c1[C@H]([C@H](C#N)c1ccccc1)N(C)CC3)OCO2.
What is the InChIKey of (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile?
The InChIKey is ZFNRSRSOZRYKBW-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20N2O3/c1-22-9-8-14-10-16-19(25-12-24-16)20(23-2)17(14)18(22)15(11-21)13-6-4-3-5-7-13/h3-7,10,15,18H,8-9,12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile?
(2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile has a molecular weight of 336.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-phenylacetonitrile is sourced from PubChem (CID 98367886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).